4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide

C32H37F2N3O5 — CID 25004818

IUPAC4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
SMILESC[C@H]1CN(CCC2(O)CCC(NC(=O)c3cc4c(OCc5coc6cc(F)cc(F)c56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C32H37F2N3O5/c1-19-16-37(11-7-27(19)38)12-10-32(40)8-5-22(6-9-32)35-31(39)26-15-23-25(36-26)3-2-4-28(23)41-17-20-18-42-29-14-21(33)13-24(34)30(20)29/h2-4,13-15,18-19,22,27,36,38,40H,5-12,16-17H2,1H3,(H,35,39)/t19-,22?,27-,32?/m0/s1
InChIKeyMZJSZHIAYRFJBX-MNLUXOOXSA-N
MW581.66 g/mol
LogP5.27
Rot. Bonds8

About 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide

4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide (PubChem CID 25004818) has the molecular formula C32H37F2N3O5 and a molecular weight of 581.66 g/mol. Its IUPAC name is 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
PubChem CID25004818
Molecular FormulaC32H37F2N3O5
Molecular Weight581.66 g/mol
Exact Mass581.27
IUPAC Name4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
SMILESC[C@H]1CN(CCC2(O)CCC(NC(=O)c3cc4c(OCc5coc6cc(F)cc(F)c56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C32H37F2N3O5/c1-19-16-37(11-7-27(19)38)12-10-32(40)8-5-22(6-9-32)35-31(39)26-15-23-25(36-26)3-2-4-28(23)41-17-20-18-42-29-14-21(33)13-24(34)30(20)29/h2-4,13-15,18-19,22,27,36,38,40H,5-12,16-17H2,1H3,(H,35,39)/t19-,22?,27-,32?/m0/s1
InChIKeyMZJSZHIAYRFJBX-MNLUXOOXSA-N
XLogP5.27
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
The IUPAC name of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide (CID 25004818) is 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide is C[C@H]1CN(CCC2(O)CCC(NC(=O)c3cc4c(OCc5coc6cc(F)cc(F)c56)cccc4[nH]3)CC2)CC[C@@H]1O.
What is the InChIKey of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
The InChIKey is MZJSZHIAYRFJBX-MNLUXOOXSA-N. The full InChI is InChI=1S/C32H37F2N3O5/c1-19-16-37(11-7-27(19)38)12-10-32(40)8-5-22(6-9-32)35-31(39)26-15-23-25(36-26)3-2-4-28(23)41-17-20-18-42-29-14-21(33)13-24(34)30(20)29/h2-4,13-15,18-19,22,27,36,38,40H,5-12,16-17H2,1H3,(H,35,39)/t19-,22?,27-,32?/m0/s1.
What are the key properties of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide has a molecular weight of 581.66 g/mol, XLogP of 5.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 25004818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).